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BioLiP

PDB CCD ID: WHK
Number of entries in BioLiP: 2
Chemical formula: C16 H18 B N2 O3 S
InChI: InChI=1S/C16H18BN2O3S/c20-17(21)15-10-14(7-6-13(15)8-9-22-17)19-16(23)18-11-12-4-2-1-3-5-12/h1-7,10,20-21H,8-9,11H2,(H2,18,19,23)
InChIKey: KMRYUJCFQYONOL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[B]1(O)OCCc2ccc(NC(=S)NCc3ccccc3)cc12
OpenEye OEToolkits 2.0.7B1(c2cc(ccc2CCO1)NC(=S)NCc3ccccc3)(O)O
Name:1-[1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinin-7-yl]-3-(phenylmethyl)thiourea
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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